3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C26H33NO4 — CID 66655362

IUPAC3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1cccc(CC)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C26H33NO4/c1-3-19-6-5-7-20(4-2)22(19)17-30-21-8-9-23-24(16-21)31-18-26(23)11-14-27(15-12-26)13-10-25(28)29/h5-9,16H,3-4,10-15,17-18H2,1-2H3,(H,28,29)
InChIKeyDILULWYUWAMYNU-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.59
Rot. Bonds8

About 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655362) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655362
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1cccc(CC)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIInChI=1S/C26H33NO4/c1-3-19-6-5-7-20(4-2)22(19)17-30-21-8-9-23-24(16-21)31-18-26(23)11-14-27(15-12-26)13-10-25(28)29/h5-9,16H,3-4,10-15,17-18H2,1-2H3,(H,28,29)
InChIKeyDILULWYUWAMYNU-UHFFFAOYSA-N
XLogP4.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655362) is 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CCc1cccc(CC)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is DILULWYUWAMYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-19-6-5-7-20(4-2)22(19)17-30-21-8-9-23-24(16-21)31-18-26(23)11-14-27(15-12-26)13-10-25(28)29/h5-9,16H,3-4,10-15,17-18H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 423.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-diethylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).